tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate

C29H28ClF3N4O4 — CID 90135992

About tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate

tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate (PubChem CID 90135992) has the molecular formula C29H28ClF3N4O4 and a molecular weight of 589.01 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate
• PubChem CID: 90135992
• Molecular Formula: C29H28ClF3N4O4
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.18
• IUPAC Name: tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate
• SMILES: Cc1nc2c(OCc3c(F)cccc3Cl)cccn2c1C(=O)NC(CNC(=O)OC(C)(C)C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H28ClF3N4O4/c1-16-25(37-12-6-9-24(26(37)35-16)40-15-18-19(30)7-5-8-20(18)31)27(38)36-23(14-34-28(39)41-29(2,3)4)17-10-11-21(32)22(33)13-17/h5-13,23H,14-15H2,1-4H3,(H,34,39)(H,36,38)
• InChIKey: LOXAIVDQMNNNAH-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate (CID 90135992) is tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate is Cc1nc2c(OCc3c(F)cccc3Cl)cccn2c1C(=O)NC(CNC(=O)OC(C)(C)C)c1ccc(F)c(F)c1.

What is the InChIKey of tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate?

The InChIKey is LOXAIVDQMNNNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4/c1-16-25(37-12-6-9-24(26(37)35-16)40-15-18-19(30)7-5-8-20(18)31)27(38)36-23(14-34-28(39)41-29(2,3)4)17-10-11-21(32)22(33)13-17/h5-13,23H,14-15H2,1-4H3,(H,34,39)(H,36,38).

What are the key properties of tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate?

tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate has a molecular weight of 589.01 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[8-[(2-chloro-6-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-(3,4-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90135992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).